Molecule

ID:79563

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-4-5-9-12(14)10(7(2)15)6-11(8(3)16)13(9)17/h6,17H,4-5,14H2,1-3H3
InChIKey
KAOVWCZQHGBCJL-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(N)c(cc(c1O)C(=O)C)C(=O)C
Isomeric Smiles
O=C(c1c(c(c(c(c1)C(=O)C)O)CCC)N)C
Calculated Properties
JChem
Acid pKa
8.910294
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6584322
LogD (pH = 7.4)
2.6455014
Log P
2.6586082
Molar Refractivity
67.7881
Polarizability
24.999777
Polar Surface Area
80.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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